3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one

C9H9F3O3 — CID 132820672

IUPAC3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one
SMILESC=CCC1(C(=O)C(F)(F)F)CCOC1=O
InChIInChI=1S/C9H9F3O3/c1-2-3-8(4-5-15-7(8)14)6(13)9(10,11)12/h2H,1,3-5H2
InChIKeyWLWQMJSEIRBVGX-UHFFFAOYSA-N
MW222.16 g/mol
LogP1.63
Rot. Bonds3

About 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one

3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one (PubChem CID 132820672) has the molecular formula C9H9F3O3 and a molecular weight of 222.16 g/mol. Its IUPAC name is 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one.

Molecular Properties

Compound Name3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one
PubChem CID132820672
Molecular FormulaC9H9F3O3
Molecular Weight222.16 g/mol
Exact Mass222.05
IUPAC Name3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one
SMILESC=CCC1(C(=O)C(F)(F)F)CCOC1=O
InChIInChI=1S/C9H9F3O3/c1-2-3-8(4-5-15-7(8)14)6(13)9(10,11)12/h2H,1,3-5H2
InChIKeyWLWQMJSEIRBVGX-UHFFFAOYSA-N
XLogP1.63
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.16
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one?
The IUPAC name of 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one (CID 132820672) is 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one.
What is the SMILES notation for 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one?
The canonical SMILES for 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one is C=CCC1(C(=O)C(F)(F)F)CCOC1=O.
What is the InChIKey of 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one?
The InChIKey is WLWQMJSEIRBVGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O3/c1-2-3-8(4-5-15-7(8)14)6(13)9(10,11)12/h2H,1,3-5H2.
What are the key properties of 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one?
3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one has a molecular weight of 222.16 g/mol, XLogP of 1.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-prop-2-enyl-3-(2,2,2-trifluoroacetyl)oxolan-2-one is sourced from PubChem (CID 132820672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).